ChemSpider 2D Image | 2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethanamine | C13H17NO

2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethanamine

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID8139988

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethanamin [German] [ACD/IUPAC Name]
2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethanamine [ACD/IUPAC Name]
2-(1,6,7,8-Tétrahydro-2H-indéno[5,4-b]furan-8-yl)éthanamine [French] [ACD/IUPAC Name]
2-(2,6,7,8-Tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethanamine
2H-Indeno[5,4-b]furan-8-ethanamine, 1,6,7,8-tetrahydro- [ACD/Index Name]
448964-37-2 [RN]
(S)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethylamine
(S)-2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethanamine
[448964-37-2] [RN]
196597-80-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 329.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 156.8±15.3 °C
Index of Refraction: 1.587
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 35 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 179.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.00103 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1658
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4830.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.420E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -4.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.1000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7657  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.1190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2205
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 7.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  4.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.000394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.8722 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.991 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.718750 E-17 cm3/molecule-sec
      Half-Life =     0.034 Days (at 7E11 mol/cm3)
      Half-Life =     48.941 Min
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  894.6
      Log Koc:  2.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.475 (BCF = 29.88)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1015  hours   (42.27 days)
    Half-Life from Model Lake : 1.119E+004  hours   (466.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.36  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0403          0.377        1000       
   Water     26.1            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 451 hr

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